Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -871.694883 |
Energy at 298.15K | -871.702525 |
HF Energy | -871.385498 |
Nuclear repulsion energy | 192.182831 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 2250 | 2164 | ||||
2 | A1 | 2236 | 2151 | ||||
3 | A1 | 2212 | 2128 | ||||
4 | A1 | 956 | 919 | ||||
5 | A1 | 933 | 898 | ||||
6 | A1 | 901 | 867 | ||||
7 | A1 | 578 | 556 | ||||
8 | A1 | 401 | 386 | ||||
9 | A1 | 100 | 96 | ||||
10 | A2 | 2245 | 2160 | ||||
11 | A2 | 945 | 909 | ||||
12 | A2 | 720 | 693 | ||||
13 | A2 | 427 | 411 | ||||
14 | A2 | 76 | 73 | ||||
15 | B1 | 2250 | 2164 | ||||
16 | B1 | 2223 | 2139 | ||||
17 | B1 | 949 | 913 | ||||
18 | B1 | 611 | 587 | ||||
19 | B1 | 319 | 306 | ||||
20 | B1 | 96 | 92 | ||||
21 | B2 | 2248 | 2163 | ||||
22 | B2 | 2231 | 2146 | ||||
23 | B2 | 947 | 911 | ||||
24 | B2 | 893 | 859 | ||||
25 | B2 | 743 | 715 | ||||
26 | B2 | 484 | 466 | ||||
27 | B2 | 447 | 430 |
A | B | C |
---|---|---|
0.31162 | 0.06570 | 0.05755 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 0.887 |
Si2 | 0.000 | 1.945 | -0.417 |
Si3 | 0.000 | -1.945 | -0.417 |
H4 | 1.209 | 0.000 | 1.773 |
H5 | -1.209 | 0.000 | 1.773 |
H6 | 0.000 | 3.168 | 0.443 |
H7 | 0.000 | -3.168 | 0.443 |
H8 | 1.212 | 1.978 | -1.293 |
H9 | -1.212 | 1.978 | -1.293 |
H10 | -1.212 | -1.978 | -1.293 |
H11 | 1.212 | -1.978 | -1.293 |
Si1 | Si2 | Si3 | H4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Si1 | 2.3421 | 2.3421 | 1.4992 | 1.4992 | 3.1985 | 3.1985 | 3.1830 | 3.1830 | 3.1830 | 3.1830 | Si2 | 2.3421 | 3.8904 | 3.1694 | 3.1694 | 1.4949 | 5.1847 | 1.4953 | 1.4953 | 4.1980 | 4.1980 | Si3 | 2.3421 | 3.8904 | 3.1694 | 3.1694 | 5.1847 | 1.4949 | 4.1980 | 4.1980 | 1.4953 | 1.4953 | H4 | 1.4992 | 3.1694 | 3.1694 | 2.4185 | 3.6421 | 3.6421 | 3.6485 | 4.3788 | 4.3788 | 3.6485 | H5 | 1.4992 | 3.1694 | 3.1694 | 2.4185 | 3.6421 | 3.6421 | 4.3788 | 3.6485 | 3.6485 | 4.3788 | H6 | 3.1985 | 1.4949 | 5.1847 | 3.6421 | 3.6421 | 6.3351 | 2.4286 | 2.4286 | 5.5637 | 5.5637 | H7 | 3.1985 | 5.1847 | 1.4949 | 3.6421 | 3.6421 | 6.3351 | 5.5637 | 5.5637 | 2.4286 | 2.4286 | H8 | 3.1830 | 1.4953 | 4.1980 | 3.6485 | 4.3788 | 2.4286 | 5.5637 | 2.4238 | 4.6388 | 3.9552 | H9 | 3.1830 | 1.4953 | 4.1980 | 4.3788 | 3.6485 | 2.4286 | 5.5637 | 2.4238 | 3.9552 | 4.6388 | H10 | 3.1830 | 4.1980 | 1.4953 | 4.3788 | 3.6485 | 5.5637 | 2.4286 | 4.6388 | 3.9552 | 2.4238 | H11 | 3.1830 | 4.1980 | 1.4953 | 3.6485 | 4.3788 | 5.5637 | 2.4286 | 3.9552 | 4.6388 | 2.4238 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | S2 | H6 | 111.007 | S1 | S2 | H8 | 110.124 | |
S1 | S2 | H9 | 110.124 | S1 | S3 | H7 | 111.007 | |
S1 | S3 | H10 | 110.124 | S1 | S3 | H11 | 110.124 | |
S2 | S1 | S3 | 112.308 | S2 | S1 | H4 | 109.222 | |
S2 | S1 | H5 | 109.222 | S3 | S1 | H4 | 109.222 | |
S3 | S1 | H5 | 109.222 | H4 | S1 | H5 | 107.529 | |
H6 | S2 | H8 | 108.620 | H6 | S2 | H9 | 108.620 | |
H7 | S3 | H10 | 108.620 | H7 | S3 | H11 | 108.620 | |
H8 | S2 | H9 | 108.278 | H10 | S3 | H11 | 108.278 |